{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[2,1-b][1,3]thiazol-6-ylmethyl})amine

• ChemBase编号: 375144
• 分子式: C23H20FN5S
• 平均质量: 417.5018032
• 单一同位素质量: 417.14234489
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1nc2n(c1)ccs2)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCc1cn2c(n1)scc2)c1cccc(c1)C
• InChI: InChI=1S/C23H20FN5S/c1-16-4-2-7-21(10-16)29-14-18(22(27-29)17-5-3-6-19(24)11-17)12-25-13-20-15-28-8-9-30-23(28)26-20/h2-11,14-15,25H,12-13H2,1H3
• InChIKey: SGLOFXPCUOCYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[2,1-b][1,3]thiazol-6-ylmethyl})amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}({imidazo[2,1-b][1,3]thiazol-6-ylmethyl})amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7074003
• LogD (pH = 7.4): 4.4113693
• Log P: 4.932562
• 摩尔折射率: 129.2343 cm^3
• 极化性: 46.211494 Å^3
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.72
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6